ethyl piperidine-1-carboxylate

• ChemBase编号: 168742
• 分子式: C8H15NO2
• 平均质量: 157.2102
• 单一同位素质量: 157.11027873
• SMILES: C1CCCN(C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCCCC1
• InChI: InChI=1S/C8H15NO2/c1-2-11-8(10)9-6-4-3-5-7-9/h2-7H2,1H3
• InChIKey: YSPVHAUJXLGZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl piperidine-1-carboxylate
• IUPAC传统名: ethyl piperidine-1-carboxylate
• 别名: 1-Piperidinecarboxylic Acid Ethyl Ester; 1-Ethoxycarbonylpiperidine; N-(Ethoxycarbonyl)piperidine; N-Carbethoxypiperidine; NSC 100911; NSC 236; Ethyl 1-piperidinecarboxylate

登记号

• CAS号: 5325-94-0
• PubChem SID: 162262874
• PubChem CID: 21399

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2435291
• LogD (pH = 7.4): 1.2435291
• Log P: 1.2435291
• 摩尔折射率: 42.7735 cm^3
• 极化性: 16.65312 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E925600

N-acylpiperidine derivative used in structure correlation studies with respect to mosquito repellent activity.

参考文献

• Katritzky, A.R. et al.: Proc. Nat Acad. Sci. U.S.A., 105, 7359 (2008)